2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid

C15H31N5O4S — CID 18222521

IUPAC2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H31N5O4S/c16-7-3-1-5-10(18)13(21)19-11(6-2-4-8-17)14(22)20-12(9-25)15(23)24/h10-12,25H,1-9,16-18H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyAHFOKDZWPPGJAZ-UHFFFAOYSA-N
MW377.51 g/mol
LogP-1.44
Rot. Bonds14

About 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18222521) has the molecular formula C15H31N5O4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18222521
Molecular FormulaC15H31N5O4S
Molecular Weight377.51 g/mol
Exact Mass377.21
IUPAC Name2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H31N5O4S/c16-7-3-1-5-10(18)13(21)19-11(6-2-4-8-17)14(22)20-12(9-25)15(23)24/h10-12,25H,1-9,16-18H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyAHFOKDZWPPGJAZ-UHFFFAOYSA-N
XLogP-1.44
TPSA173.56 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18259098
2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18306706
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697075
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
2-[[6-amino-2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18481379
6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid
CID 18304009
2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18220722
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18307274
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18219834
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175870305
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18222400
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18306351

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18222521) is 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is AHFOKDZWPPGJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O4S/c16-7-3-1-5-10(18)13(21)19-11(6-2-4-8-17)14(22)20-12(9-25)15(23)24/h10-12,25H,1-9,16-18H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid?
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 377.51 g/mol, XLogP of -1.44, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18222521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).